7D7X

Crystal Structure of the Domain1 of NAD+ Riboswitch with adenosine diphosphate (ADP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97930
Spacegroup name	I 2 2 2
Unit cell lengths	55.337, 57.400, 196.826
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.636 - 2.631
R-factor	0.2233
Rwork	0.222
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d7v
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.730
High resolution limit [Å]	2.631	5.690	2.640
Rmerge	0.103	0.079	0.945
Rmeas	0.107	0.083	0.990
Rpim	0.030	0.024	0.289
Number of reflections	9705	1053	943
<I/σ(I)>	4.2
Completeness [%]	99.9	99.8	99.5
Redundancy	12	11.5	9.9
CC(1/2)		0.997	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M MES pH 6.5, 1.6 M MgSO4